GENERAL INFO

Title: 000063901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 2 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.907162859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7876 -2.3534 -0.1760 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7276 -139.8818 -137.5634 8.6717 2.5697 -0.7774

JOB |

Energies

Energy Value Units
SCF Done: -808.907185517 Eh
Zero-point correction 0.287949 Eh
Thermal correction to Energy 0.308797 Eh
Thermal correction to Enthalpy 0.309741 Eh
Thermal correction to Gibbs Free Energy 0.235091 Eh
Sum of electronic and zero-point Energies -808.619237 Eh
Sum of electronic and thermal Energies -808.598389 Eh
Sum of electronic and thermal Enthalpies -808.597444 Eh
Sum of electronic and thermal Free Energies -808.672094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8405 -2.1075 0.8510 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7413 -139.4460 -138.1850 -9.9395 5.0580 1.5060

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